Year: 2005
Type: article
Abstract: Structured-based drug design has traditionally relied on a single receptor structure as a target for docking and screening studies. However, it has become increasingly clear that in many cases where protein flexibility is an issue, it is critical to accurately model ligand-induced receptor movement in order to obtain high enrichment factors. We present a novel protein-ligand docking method that accounts for both ligand and receptor flexibility and accurately predicts the conformation of protein-ligand binding complexes. This method can generate viable receptor ensembles that can be used in virtual database screens.
Source: Chemical Biology & Drug Design
Authors: Woody Sherman, Hege S. Beard, Ramy Farid
Institution: Schrodinger (United States)
Language: English
Subfield: Drug Discovery
Domain: Life Sciences
Open Access status: bronze
OpenAlex ID: W1991483463